tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate

C22H25ClFN7O2 — CID 67613244

IUPACtert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C1CCNCC1
InChIInChI=1S/C22H25ClFN7O2/c1-22(2,3)33-21(32)31(14-6-8-25-9-7-14)20-26-11-17-18(30-20)19(28-12-27-17)29-13-4-5-16(24)15(23)10-13/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,27,28,29)
InChIKeyFNKJTMLEAGYYBA-UHFFFAOYSA-N
MW473.94 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate

tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate (PubChem CID 67613244) has the molecular formula C22H25ClFN7O2 and a molecular weight of 473.94 g/mol. Its IUPAC name is tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate
PubChem CID67613244
Molecular FormulaC22H25ClFN7O2
Molecular Weight473.94 g/mol
Exact Mass473.17
IUPAC Nametert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate
SMILESCC(C)(C)OC(=O)N(c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C1CCNCC1
InChIInChI=1S/C22H25ClFN7O2/c1-22(2,3)33-21(32)31(14-6-8-25-9-7-14)20-26-11-17-18(30-20)19(28-12-27-17)29-13-4-5-16(24)15(23)10-13/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,27,28,29)
InChIKeyFNKJTMLEAGYYBA-UHFFFAOYSA-N
XLogP4.45
TPSA105.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-6-methylpyrimido[5,4-d]pyrimidin-4-amine
CID 19709246
4-[[4-(3,4-dichloroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-methylamino]cyclohexan-1-ol
CID 19709396
1-[4-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 18967377
N-(3-chloro-4-fluorophenyl)-6-cyclobutyloxypyrimido[5,4-d]pyrimidin-4-amine
CID 19709423
4-N-(3-chloro-4-fluorophenyl)-6-N-cyclohexyl-6-N-morpholin-4-ylpyrimido[5,4-d]pyrimidine-4,6-diamine
CID 56982923
2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]-2-methyl-1-(5-methyl-1H-pyridazin-2-yl)propan-1-one
CID 151678803
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]propanoate
CID 18967297
3-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]phenyl]-1,1-dimethylurea
CID 18967295
4-N-(3-chloro-4-fluorophenyl)-6-N-(1-methylpiperidin-4-yl)pyrimido[5,4-d]pyrimidine-4,6-diamine
CID 6918508
methyl 2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 54110285
N-[4-[[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]amino]cyclohexyl]-2-phenylacetamide
CID 18967388
2-[[1-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]piperidin-4-yl]methylamino]acetic acid
CID 54164541

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate (CID 67613244) is tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate is CC(C)(C)OC(=O)N(c1ncc2ncnc(Nc3ccc(F)c(Cl)c3)c2n1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate?
The InChIKey is FNKJTMLEAGYYBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClFN7O2/c1-22(2,3)33-21(32)31(14-6-8-25-9-7-14)20-26-11-17-18(30-20)19(28-12-27-17)29-13-4-5-16(24)15(23)10-13/h4-5,10-12,14,25H,6-9H2,1-3H3,(H,27,28,29).
What are the key properties of tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate has a molecular weight of 473.94 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-chloro-4-fluoroanilino)pyrimido[5,4-d]pyrimidin-6-yl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 67613244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).